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Search term: MF = 'C_{5}H_{8}N_{4}O_{4}'
ChemSpider 2D Image | 1-[(2,5-Dioxo-4-imidazolidinyl)methoxy]urea | C5H8N4O4

1-[(2,5-Dioxo-4-imidazolidinyl)methoxy]urea

  • Molecular FormulaC5H8N4O4
  • Average mass188.141 Da
  • Monoisotopic mass188.054550 Da
  • ChemSpider ID272923

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(2,5-Dioxo-4-imidazolidinyl)methoxy]harnstoff [German] [ACD/IUPAC Name]
1-[(2,5-Dioxo-4-imidazolidinyl)methoxy]urea [ACD/IUPAC Name]
1-[(2,5-Dioxo-4-imidazolidinyl)méthoxy]urée [French] [ACD/IUPAC Name]
Urea, N-[(2,5-dioxo-4-imidazolidinyl)methoxy]- [ACD/Index Name]
1822543-67-8 [RN]
53459-36-2 [RN]
MFCD24508521
N-((2,5-dioxo-4-imidazolidinyl)methoxy)urea

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001767 [DBID]
NSC210739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.525
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.33
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 123 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 127.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-010  (Modified Grain method)
    Subcooled liquid VP: 6.66E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.824e+005
       log Kow used: -2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4101e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.171E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.41  (KowWin est)
  Log Kaw used:  -16.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.5835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2143
   Biowin6 (MITI Non-Linear Model):   0.0688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.88E-006 Pa (6.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  75.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3517 E-12 cm3/molecule-sec
      Half-Life =     1.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.11
      Log Koc:  1.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+015  hours   (1.079E+014 days)
    Half-Life from Model Lake : 2.826E+016  hours   (1.178E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39e-010       27.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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